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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 23, Number 3
JKCSEZ 23(3)
June 20, 1979 

 
Title
Application of the Expansion Method for Spherical Harmonics for Computation of Two Center Overlap Integrals (Ⅱ)

Two Center Overlap Integrals의 계산을 위한 Spherical Harmonics 전개방법의 응용 (제2보)
Author
Se Woung Oh, Sangwoon Ahn

오세웅, 안상운
Keywords
Abstract
한 쌍의 slater type orbitals에 대한 two overlap integrals을 계산하는 방법이 Mulliken등에 의하여 발전되었다. 이 방법으로 two center integrals을 계산하기 위해서는 한쌍의 Slater type orbital,에 대한 극좌표들 타원좌표로 변환해야한다. 두 점에 위치한 Slater type orbital을 공통좌표상에 전개시키는 새로운 방법 즉 spherical harmonics의 전개방법이 two center overlap integrals, 을 계산하는데 응용되었다. 이 새로운 방법에서는 Slater type orbitals, 을 기준점에 대해 전개시키는 것이 필요하다.

A method for calculation of two center overlap integrals for a pair of Slater type orbitals was developed by Mulliken et al. In this method the spherical polar coordinates for a pair of Slater type orbitals located at two different points are required to be transformed into a spheroidal coordinate set for calculation of two center overlap integrals. A new method, the expansion method for spherical harmonics, in which Slater type orbitals, located at two different points, are expressed in a common coordinate system has been applied for computation of two center overlap integrals. The new method for computation of two center overlap integrals is required to translate Slater type orbitals centered at two different points into the reference point for computation of two center overlap integrals. This work has been expanded the expansion method for spherical harmonics for computation of two center overlap integrals to

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